4-Nitrobenzothioamide - CAS 26060-30-0

Catalog:	BB019124
Product Name:	4-Nitrobenzothioamide
CAS:	26060-30-0
Synonyms:	4-nitrobenzenecarbothioamide; 4-nitrobenzenecarbothioamide

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Computed Properties

IUPAC Name:	4-nitrobenzenecarbothioamide
Description:	4-Nitrobenzothioamide (CAS# 26060-30-0) is a useful research chemical.
Molecular Weight:	182.20
Molecular Formula:	C7H6N2O2S
Canonical SMILES:	C1=CC(=CC=C1C(=S)N)[N+](=O)[O-]
InChI:	InChI=1S/C7H6N2O2S/c8-7(12)5-1-3-6(4-2-5)9(10)11/h1-4H,(H2,8,12)
InChI Key:	MDBQPBMIZPCKAJ-UHFFFAOYSA-N
Boiling Point:	345.3 °C at 760 mmHg
Density:	1.425 g/cm³
Appearance:	Yellow crystalline
MDL:	MFCD06150000
LogP:	2.45250

Publication Number	Title	Priority Date
US-2021017189-A1	1,4-diphenyl-1h-imidazole and 2,4-diphenylthiazole derivatives and preparation method therefor and use thereof	20180409
CN-107056666-A	A kind of organogel compound of 4 nitrobenzene thiocarbamide and preparation method thereof, gel and application	20170227
EP-3568390-A1	Small molecule activators of nicotinamide phosphoribosyltransferase (nampt) and uses thereof	20170110
WO-2018132372-A1	Small molecule activators of nicotinamide phosphoribosyltransferase (nampt) and uses thereof	20170110
US-2021161873-A1	Small molecule activators of nicotinamide phosphoribosyltransferase (nampt) and uses thereof	20170110

PMID	Publication Date	Title	Journal
4234663	19661101	[Chemical studies the mechanism of action of isoniazid]	Arzneimittel-Forschung

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	194
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.01499861
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	182.01499861
Rotatable Bond Count:	1
Topological Polar Surface Area:	104 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8